1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one

C23H16Cl2N4O3S2 — CID 133081131

About 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one

1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one (PubChem CID 133081131) has the molecular formula C23H16Cl2N4O3S2 and a molecular weight of 531.45 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one
• PubChem CID: 133081131
• Molecular Formula: C23H16Cl2N4O3S2
• Molecular Weight: 531.45 g/mol
• Exact Mass: 530.00
• IUPAC Name: 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one
• SMILES: O=C(c1ccoc1)n1nc(-c2cccn(Cc3ccc(Cl)s3)c2=O)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C23H16Cl2N4O3S2/c24-19-5-3-15(33-19)11-26-21-10-18(27-29(21)22(30)14-7-9-32-13-14)17-2-1-8-28(23(17)31)12-16-4-6-20(25)34-16/h1-10,13,26H,11-12H2
• InChIKey: QVUYUGBQAWXKTQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.45
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one?

The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one (CID 133081131) is 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one.

What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one?

The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one is O=C(c1ccoc1)n1nc(-c2cccn(Cc3ccc(Cl)s3)c2=O)cc1NCc1ccc(Cl)s1.

What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one?

The InChIKey is QVUYUGBQAWXKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O3S2/c24-19-5-3-15(33-19)11-26-21-10-18(27-29(21)22(30)14-7-9-32-13-14)17-2-1-8-28(23(17)31)12-16-4-6-20(25)34-16/h1-10,13,26H,11-12H2.

What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one?

1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one has a molecular weight of 531.45 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one is sourced from PubChem (CID 133081131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).